Molecule

ID:95679

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₄ClFN₂O₅
Molecular Mass
428.7976632
Exact Mass
428.05752746
Charge
0
InChI
InChI=1S/C21H14ClFN2O5/c22-17-7-2-14(10-18(17)25(27)28)21(26)24(16-5-3-15(23)4-6-16)11-13-1-8-19-20(9-13)30-12-29-19/h1-10H,11-12H2
InChIKey
BNZFVOBJUGOMNH-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)N(C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)Cc1ccc2c(c1)OCO2
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)C(=O)N(c1ccc(cc1)F)Cc1ccc2c(c1)OCO2)Cl)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
4.963634
LogD (pH = 7.4)
4.963634
Log P
4.963634
Molar Refractivity
107.4328
Polarizability
40.386948
Polar Surface Area
84.59
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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